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64 lines
1.6 KiB
YAML
64 lines
1.6 KiB
YAML
name: wham
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version: "0.1.0"
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author: D. Bauer <bauer@cbs.tu-darmstadt.de>
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about: WHAM analysis
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args:
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- metadata:
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short: f
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long: file
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value_name: METADATA
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help: Sets the metadata file
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takes_value: true
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required: true
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- min_hist:
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long: min
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value_name: HIST_MIN
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takes_value: true
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required: true
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allow_hyphen_values: true
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- max_hist:
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long: max
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value_name: HIST_MAX
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takes_value: true
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required: true
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allow_hyphen_values: true
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- bins:
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short: b
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long: bins
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value_name: BINS
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takes_value: true
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required: true
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- tolerance:
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short: t
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long: tolerance
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value_name: TOLERANCE
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takes_value: true
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required: false
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- iterations:
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short: i
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long: iterations
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value_name: ITERATIONS
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takes_value: true
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required: false
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- cyclic:
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long: cyclic
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help: For periodic reaction coordinates. If this is set, the first and last coordinate bin will be assumed to be neighbors for the bias calculation.
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- verbose:
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short: v
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long: verbose
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help: Enables verbose output.
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takes_value: false
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- temperature:
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short: T
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long: temperature
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help: WHAM temperature in Kelvin
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takes_value: true
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required: true
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- output:
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short: o
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long: output
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help: Free energy output file (defaults to "wham.out")
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takes_value: true
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required: false
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